methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate

C16H21N3O6S — CID 51716885

IUPACmethyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21N3O6S/c1-25-15(21)7-8-17-14(20)11-13-16(22)18-9-10-19(13)26(23,24)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,20)(H,18,22)/t13-/m0/s1
InChIKeyKHYXZTOJBJDSPG-ZDUSSCGKSA-N
MW383.43 g/mol
LogP-0.75
Rot. Bonds7

About methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate

methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate (PubChem CID 51716885) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate
PubChem CID51716885
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Namemethyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21N3O6S/c1-25-15(21)7-8-17-14(20)11-13-16(22)18-9-10-19(13)26(23,24)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,20)(H,18,22)/t13-/m0/s1
InChIKeyKHYXZTOJBJDSPG-ZDUSSCGKSA-N
XLogP-0.75
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate with MolForge

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Related Compounds

2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 51718191
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 42655576
2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 39311068
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034
2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide
CID 51717166
2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 51720530
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 45494569
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 39350148
methyl 2-[(2R)-1-(4-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 25402199
methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404766
2-[(2S)-1-(4-acetamidophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 51718679

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate (CID 51716885) is methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate is COC(=O)CCNC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate?
The InChIKey is KHYXZTOJBJDSPG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-25-15(21)7-8-17-14(20)11-13-16(22)18-9-10-19(13)26(23,24)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,20)(H,18,22)/t13-/m0/s1.
What are the key properties of methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate?
methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate has a molecular weight of 383.43 g/mol, XLogP of -0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate is sourced from PubChem (CID 51716885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).